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BDBM50076246

E3L045366
Internal ID: BDB045366
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045366/BDB045366.sdf
Basic Properties
Compound ID
E3L045366
Internal ID
BDB045366
Molecular formula
C16H10N4O4S2
Molecular weight
386.414000
Exact mass
386.014347
XLogP
2.2385
TPSA
115.0400
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 7500.00000000 nM
1 activity record(s) imported
InChIKey
GNIXBCJHUYMUPB-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(-n2nnnc2SC2=CS(=O)(=O)c3ccccc32)cc1
Aliases
BDBM50076246 (preferred) 4-(5-((1,1-Dioxidobenzo[b]thiophen-3-yl)thio)-1H-tetrazol-1-yl)benzoic acid (source_name) BDBM50076246 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50076246 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076246 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID45032907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(-n2nnnc2SC2=CS(=O)(=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045366/BDB045366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045366/BDB045366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045366/BDB045366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045366/BDB045366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045366/BDB045366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50076246 IC50 7500 nM Low DOI: 10.1021/jm5019093
PMID: 25634295 		1